CID 163855939

3-tert-butyl-5-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C12H13F3O3
SMILES
CC(C)(C)C1=CC(=CC(=C1)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C12H13F3O3/c1-11(2,3)8-4-7(10(16)17)5-9(6-8)18-12(13,14)15/h4-6H,1-3H3,(H,16,17)
InChIKey
OYHQJRJVGAOZKZ-UHFFFAOYSA-N
Compound name
3-tert-butyl-5-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

262.08167 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08895 153.2
[M+Na]+ 285.07089 161.8
[M-H]- 261.07439 152.1
[M+NH4]+ 280.11549 169.7
[M+K]+ 301.04483 159.5
[M+H-H2O]+ 245.07893 145.8
[M+HCOO]- 307.07987 168.8
[M+CH3COO]- 321.09552 193.9
[M+Na-2H]- 283.05634 156.7
[M]+ 262.08112 151.3
[M]- 262.08222 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe